Computational prediction of solubilizers' effect on partitioning.

A computational model for the prediction of solubilizers' effect on drug partitioning has been developed. Membrane/water partitioning was evaluated by means of immobilized artificial membrane (IAM) chromatography. Four solubilizers were used to alter the partitioning in the IAM column.

Successful in silico predicting of intestinal lymphatic transfer.

The possibility of developing a quantitative relationship between molecular structure and lymphatic transfer of lipophilic compounds co-administered with a long-chain triglyceride vehicle was examined. Molecular descriptors were calculated using the computer program VolSurf, and lymphatic transfer data were derived from the literature. A significant structure-property relationship was established using partial least squares, projection to latent structures statistics (PLS).